N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C25H32N8O3S2 — CID 134540012

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCS(N)(=O)=O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C25H32N8O3S2/c1-4-32(5-2)17(3)15-28-25(34)18-13-21(30-23(14-18)27-9-12-38(26,35)36)19-16-29-33-10-8-20(31-24(19)33)22-7-6-11-37-22/h6-8,10-11,13-14,16-17H,4-5,9,12,15H2,1-3H3,(H,27,30)(H,28,34)(H2,26,35,36)/t17-/m0/s1
InChIKeyFMYDLJVCZXURRK-KRWDZBQOSA-N
MW556.72 g/mol
LogP2.68
Rot. Bonds12

About N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540012) has the molecular formula C25H32N8O3S2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540012
Molecular FormulaC25H32N8O3S2
Molecular Weight556.72 g/mol
Exact Mass556.20
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCCS(N)(=O)=O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C25H32N8O3S2/c1-4-32(5-2)17(3)15-28-25(34)18-13-21(30-23(14-18)27-9-12-38(26,35)36)19-16-29-33-10-8-20(31-24(19)33)22-7-6-11-37-22/h6-8,10-11,13-14,16-17H,4-5,9,12,15H2,1-3H3,(H,27,30)(H,28,34)(H2,26,35,36)/t17-/m0/s1
InChIKeyFMYDLJVCZXURRK-KRWDZBQOSA-N
XLogP2.68
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540012) is N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCS(N)(=O)=O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is FMYDLJVCZXURRK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N8O3S2/c1-4-32(5-2)17(3)15-28-25(34)18-13-21(30-23(14-18)27-9-12-38(26,35)36)19-16-29-33-10-8-20(31-24(19)33)22-7-6-11-37-22/h6-8,10-11,13-14,16-17H,4-5,9,12,15H2,1-3H3,(H,27,30)(H,28,34)(H2,26,35,36)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 556.72 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(2-sulfamoylethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).